Isoinhibitor K | 56094-10-1

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Isoinhibitor K
• 英文别名: (2S)-2-[[(1R,2aS,4S,5aS,8aS,11aS,13S,14aR,16S,19S,22S,23aS,26aS,28S,29aS,31S,32aS,34R,35aS,38aS,39R,41aS,42S,44aS,47aS,48S,50aS,51R,53aS,54S,56aS,57S,59aS,60S,63S,66S,69S,72S,75S,78S,81S,87S,90R,99S)-26a,59a-bis(4-aminobutyl)-31,32a,75,81-tetrakis(2-amino-2-oxoethyl)-8a,11a,44a,48,54,57,78-heptakis(3-amino-3-oxopropyl)-5a,50a,69-tribenzyl-2a-[(2S)-butan-2-yl]-34-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-47a,72,87-tris(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-66-(carboxymethyl)-13,60,63-tris[(1R)-1-hydroxyethyl]-23a,29a,53a-tris(hydroxymethyl)-35a,38a,41a,99-tetrakis[(4-hydroxyphenyl)methyl]-19,56a-dimethyl-28-(2-methylpropyl)-1a,3,4a,7a,9,10a,12,13a,15,16a,18,19a,21,22a,25a,27,28a,30,31a,33,34a,37a,40a,41,43a,44,46a,47,49a,50,52a,53,55a,56,58a,59,61a,62,65,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-42-propan-2-yl-36,37,63a,64a,67a,68a-hexathia-a,2,3a,6a,8,9a,11,12a,14,15a,17,18a,20,21a,24a,26,27a,29,30a,32,33a,36a,39a,40,42a,43,45a,46,48a,49,51a,52,54a,55,57a,58,60a,61,64,67,70,73,76,79,82,85,88,91,94,97-pentacontazapentacyclo[88.71.4.451,114.04,8.022,26]nonahexacontahectane-39-carbonyl]amino]-3-methylbutanoic acid
• CAS: 56094-10-1
• 化学式: C₂₇₄H₄₀₆N₈₄O₈₆S₆
• 分子量: 6445.0
• InChiKey: ZVONLTYRSZQYLG-XGDSPTQKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -32.5
• 重原子数：
  450
• 可旋转键数：
  108
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  2960
• 氢给体数：
  95
• 氢受体数：
  99